{"id":"https://openalex.org/W2024191279","doi":"https://doi.org/10.1007/s10822-014-9714-6","title":"The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations","display_name":"The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations","publication_year":2014,"publication_date":"2014-01-29","ids":{"openalex":"https://openalex.org/W2024191279","doi":"https://doi.org/10.1007/s10822-014-9714-6","mag":"2024191279","pmid":"https://pubmed.ncbi.nlm.nih.gov/24477800"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-014-9714-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9714-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047770762","display_name":"Hari S. Muddana","orcid":"https://orcid.org/0000-0001-6417-0226"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hari S. Muddana","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","University of California,  San Diego"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056924462","display_name":"Neil V. Sapra","orcid":"https://orcid.org/0000-0003-4093-9437"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Neil V. Sapra","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","University of California,  San Diego"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046489889","display_name":"Andrew T. Fenley","orcid":null},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew T. Fenley","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","University of California,  San Diego"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049982297","display_name":"Michael K. Gilson","orcid":"https://orcid.org/0000-0002-3375-1738"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Michael K. Gilson","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","University of California,  San Diego"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5049982297"],"corresponding_institution_ids":["https://openalex.org/I36258959","https://openalex.org/I6750721"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.18,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.87229108,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"28","issue":"3","first_page":"277","last_page":"287"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6883217096328735},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.6265009641647339},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.581939160823822},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.5797001719474792},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5198812484741211},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4845830202102661},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34213075041770935},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3242857754230499},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3202364444732666},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10139322280883789}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6883217096328735},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.6265009641647339},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.581939160823822},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5797001719474792},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5198812484741211},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4845830202102661},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34213075041770935},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3242857754230499},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3202364444732666},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10139322280883789},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-014-9714-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9714-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:24477800","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24477800","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null},{"id":"pmh:oai:europepmc.org:3310050","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4006311","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7099999785423279,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W49206485","https://openalex.org/W157808733","https://openalex.org/W1579594936","https://openalex.org/W1966078827","https://openalex.org/W1966363041","https://openalex.org/W1968755416","https://openalex.org/W1970420158","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1976805645","https://openalex.org/W1980146313","https://openalex.org/W1984015691","https://openalex.org/W1988576626","https://openalex.org/W1996156386","https://openalex.org/W2000613080","https://openalex.org/W2001662033","https://openalex.org/W2012481681","https://openalex.org/W2013810306","https://openalex.org/W2014024248","https://openalex.org/W2015688756","https://openalex.org/W2019574809","https://openalex.org/W2021827099","https://openalex.org/W2021832765","https://openalex.org/W2024216557","https://openalex.org/W2030721237","https://openalex.org/W2032518125","https://openalex.org/W2032829851","https://openalex.org/W2035266068","https://openalex.org/W2035629195","https://openalex.org/W2035687084","https://openalex.org/W2037535298","https://openalex.org/W2038820724","https://openalex.org/W2039127550","https://openalex.org/W2043778310","https://openalex.org/W2047730466","https://openalex.org/W2048902575","https://openalex.org/W2051381895","https://openalex.org/W2060304556","https://openalex.org/W2061229568","https://openalex.org/W2063685939","https://openalex.org/W2070753604","https://openalex.org/W2071242009","https://openalex.org/W2072683434","https://openalex.org/W2075093176","https://openalex.org/W2075720910","https://openalex.org/W2081454243","https://openalex.org/W2094966898","https://openalex.org/W2103945336","https://openalex.org/W2104529244","https://openalex.org/W2127116852","https://openalex.org/W2137322489","https://openalex.org/W2140151763","https://openalex.org/W2147993766","https://openalex.org/W2155554859","https://openalex.org/W2314111724","https://openalex.org/W2317735345"],"related_works":["https://openalex.org/W2036550750","https://openalex.org/W2028903039","https://openalex.org/W2006732314","https://openalex.org/W2012320858","https://openalex.org/W2080701383","https://openalex.org/W37116439","https://openalex.org/W2253666791","https://openalex.org/W3213818292","https://openalex.org/W2154326551","https://openalex.org/W1997536066"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2014,"cited_by_count":2}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}